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2,6-Dimethylbenzenethiol
CAS: 118-72-9 | C8H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-72-9
Molecular Formula:
C8H10S
Molecular Mass:
138.24 g/mol
Names and Synonyms:
2,6-Dimethylbenzenethiol
Benzenethiol, 2,6-dimethyl-
2,6-Xylenethiol
2,6-Dimethylbenzenethiol
2,6-Dimethylthiophenol
2,6-Dimethylphenylthiol
2,6-Xylyl mercaptan
Identifiers:
SMILES:
Cc1cccc(C)c1S
InChI:
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3
Key Properties
Boiling Point
91 °C @ Press: 50 Torr
CAS Common Chemistry
Density
1.04 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.24 g/mol | CAS Common Chemistry |
| 138.235 g/mol | RDKit | |
| 138.05032132 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.038 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 91 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | SC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QCLJODDRBGKIRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dimethylbenzenethiol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.592140000000001 | RDKit |
| Molar Refractivity | 43.16800000000002 | RDKit |
